[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine

C17H16BrNOS — CID 80723273

IUPAC[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H16BrNOS/c1-11-14(8-17(9-19)21-11)10-20-16-5-3-12-6-15(18)4-2-13(12)7-16/h2-8H,9-10,19H2,1H3
InChIKeyZIMGWHZOQHAFCE-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.01
Rot. Bonds4

About [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine

[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine (PubChem CID 80723273) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine
PubChem CID80723273
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H16BrNOS/c1-11-14(8-17(9-19)21-11)10-20-16-5-3-12-6-15(18)4-2-13(12)7-16/h2-8H,9-10,19H2,1H3
InChIKeyZIMGWHZOQHAFCE-UHFFFAOYSA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine?
The IUPAC name of [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine (CID 80723273) is [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine?
The canonical SMILES for [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine is Cc1sc(CN)cc1COc1ccc2cc(Br)ccc2c1.
What is the InChIKey of [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine?
The InChIKey is ZIMGWHZOQHAFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-11-14(8-17(9-19)21-11)10-20-16-5-3-12-6-15(18)4-2-13(12)7-16/h2-8H,9-10,19H2,1H3.
What are the key properties of [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine?
[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine has a molecular weight of 362.29 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 80723273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).